CID 2735301

4-amino-3-chloro-5-methylbenzonitrile

Structural Information

Molecular Formula
C8H7ClN2
SMILES
CC1=CC(=CC(=C1N)Cl)C#N
InChI
InChI=1S/C8H7ClN2/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3H,11H2,1H3
InChIKey
NDTNVCCDQAOBSZ-UHFFFAOYSA-N
Compound name
4-amino-3-chloro-5-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

153
Patents

166.02977 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03705 134.9
[M+Na]+ 189.01899 147.4
[M-H]- 165.02249 138.6
[M+NH4]+ 184.06359 154.5
[M+K]+ 204.99293 142.6
[M+H-H2O]+ 149.02703 124.4
[M+HCOO]- 211.02797 152.3
[M+CH3COO]- 225.04362 193.2
[M+Na-2H]- 187.00444 139.7
[M]+ 166.02922 130.7
[M]- 166.03032 130.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe